(E)-4-[(1S,3R,4aS,5S,8aR)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
PubChem CID: 162648486
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| Compound Synonyms | CHEMBL4746715 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-4-[(1S,3R,4aS,5S,8aR)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C19H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NXUXQXMNDIJOSB-NTNTZBBXSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -3.58 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.448 |
| Compound Name | (E)-4-[(1S,3R,4aS,5S,8aR)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1832652 |
| Inchi | InChI=1S/C19H30O3/c1-13(11-20)6-7-15-14(2)16(22)10-17-18(3,12-21)8-5-9-19(15,17)4/h6,11,15-17,21-22H,2,5,7-10,12H2,1,3-4H3/b13-6+/t15-,16-,17-,18-,19+/m1/s1 |
| Smiles | C/C(=C\C[C@@H]1C(=C)[C@@H](C[C@H]2[C@]1(CCC[C@]2(C)CO)C)O)/C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amentotaxus Argotaenia (Plant) Rel Props:Source_db:cmaup_ingredients